CID 3406958

618102-62-8

Structural Information

Molecular Formula
C17H13BrN2O2
SMILES
CC1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=C(C=C3)Br)C(=O)O
InChI
InChI=1S/C17H13BrN2O2/c1-11-2-8-14(9-3-11)20-16(17(21)22)10-15(19-20)12-4-6-13(18)7-5-12/h2-10H,1H3,(H,21,22)
InChIKey
MHQQXNSVQBRXQK-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-2-(4-methylphenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.01605 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.02333 176.2
[M+Na]+ 379.00527 181.6
[M+NH4]+ 374.04987 179.9
[M+K]+ 394.97921 182.1
[M-H]- 355.00877 178.7
[M+Na-2H]- 376.99072 181.3
[M]+ 356.01550 176.6
[M]- 356.01660 176.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.